methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate

C20H24N2O3S — CID 100665790

IUPACmethyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCc2cccc(OC(C)C)c2)c1C
InChIInChI=1S/C20H24N2O3S/c1-13(2)25-16-8-5-7-15(11-16)12-21-20(26)22-18-10-6-9-17(14(18)3)19(23)24-4/h5-11,13H,12H2,1-4H3,(H2,21,22,26)
InChIKeyCIHZFTQOILXKNI-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.06
Rot. Bonds6

About methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate

methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate (PubChem CID 100665790) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate
PubChem CID100665790
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Namemethyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCc2cccc(OC(C)C)c2)c1C
InChIInChI=1S/C20H24N2O3S/c1-13(2)25-16-8-5-7-15(11-16)12-21-20(26)22-18-10-6-9-17(14(18)3)19(23)24-4/h5-11,13H,12H2,1-4H3,(H2,21,22,26)
InChIKeyCIHZFTQOILXKNI-UHFFFAOYSA-N
XLogP4.06
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681682
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea
CID 100665632
ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681834
2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
CID 61210168
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid
CID 145486747
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999
3-methoxy-N-[(3-propan-2-yloxyphenyl)methyl]naphthalene-2-carboxamide
CID 43910398
methyl 2-methyl-3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 26076182
methyl 2-methyl-3-[1-(4-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154763
methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100708421

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate (CID 100665790) is methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCc2cccc(OC(C)C)c2)c1C.
What is the InChIKey of methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate?
The InChIKey is CIHZFTQOILXKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13(2)25-16-8-5-7-15(11-16)12-21-20(26)22-18-10-6-9-17(14(18)3)19(23)24-4/h5-11,13H,12H2,1-4H3,(H2,21,22,26).
What are the key properties of methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate?
methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate has a molecular weight of 372.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100665790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).